New method speeds up kernel-based machine learning for force field reconstruction.
problem Scalability issues in kernel-based machine learning for force field reconstruction.
method Nyström-type methods to construct preconditioners based on low-rank approximations of the kernel matrix.
result Effective preconditioners lead to super-linear convergence in kernel-based machine learning.
GDML learns effective CG models from all-atom data.
problem Learning effective coarse-grained force fields efficiently.
method Ensemble learning with stratified sampling and GDML.
result GDML yields smaller free energy error than neural networks.
Machine learning reconstructs aerodynamic forces from noisy data.
problem Accurately modeling aerodynamic forces with limited or noisy data.
method Physics-informed Gaussian processes trained on noisy structural responses.
result Strong agreement between true and predicted aerodynamic loads.
The paper simplifies complex mechanical systems with external forces.
problem Analyzing symmetric discrete mechanical systems with external forces.
method Lagrangian reduction and reconstruction for principal bundles.
result Evolution of momentum maps and Poisson structures under different conditions.
Improved CG force-field learning from all-atom data.
problem Training accurate coarse-grained models from all-atom simulations is challenging.
method Optimized force mapping to improve statistical efficiency of force-field learning.
result Substantially improved CG force-fields can be learned from the same simulation data.
New method uses normalizing flows to improve force fields for coarse-grained molecular dynamics.
problem Lack of reference atomistic forces makes force matching infeasible for MLCG force fields.
method Introduces noise-based kernels adapted to low-data regimes using normalizing flows.
result Flow-based kernels reduce local distortions while preserving global accuracy.
Vortex induced vibrations of bluff bodies occur when the vortex shedding frequency is close to the natural frequency of the structure. Of interest is the prediction of the lift and drag forces on the structure given some limited and scattered information on the velocity field. This is an inverse problem that is not str…
Curve shortening flow shrinks curves to points under certain conditions.
problem Understanding how curves shrink under curve shortening flow with ambient forces.
method Rescaling and curvature bounds analysis following Gage and Hamilton.
result Curves shrink to round points under certain curvature conditions.
The paper finds that circles and logarithmic spirals are the only constant-speed ramps for a specific force field.
problem Determining planar curves for constant-speed motion under specific force conditions.
method Analyzing the motion of a particle under friction and a central force field.
result Every solution to the constant-speed motion problem approaches either a circle or a logarithmic spiral.
In this paper, we study the evolution of submannifold moving by mean curvature minus a external force field. We prove that the flow has a long-time smooth solution for all time under almost optimal conditions. Those conditions are that the second fundamental form on the initial submanifolds is not too large, the extern…
The paper establishes a connection between force-free fields and conformally geodesic fields.
problem Understanding the relationship between force-free fields and conformally geodesic fields.
method Developed an equivalence between force-free fields and conformally geodesic fields, generalized to arbitrary dimensions.
result Established that stationary points of hierarchies of L2 and L1-optimization problems are related by a conformal change of metric. Machine learning generates coarse-grained force fields for molecular dynamics.
problem Creating thermodynamically consistent coarse-grained models for larger systems.
method Hybrid architecture using graph neural networks to learn molecular features.
result Framework reproduces thermodynamics for small biomolecular systems.
Neural network models colloidal particle dynamics in non-equilibrium systems.
problem Analyzing non-equilibrium dynamics of many-body colloidal systems.
method Combining power functional theory and machine learning, training a neural network to predict internal force fields.
result The neural network accurately predicts dynamics in non-equilibrium systems, in good agreement with simulations.
The Giroux correspondence and the notion of a near force-free magnetic field are used to topologically characterize near force-free magnetic fields which describe a variety of physical processes, including plasma equilibrium. As a byproduct, the topological characterization of force-free magnetic fields associated with…
Proposes linking energy and force uncertainty in deep learning potentials.
problem Uncertainty in predicted energies and forces in machine learning models.
method Introduces a spatially correlated noise process to link energy and force uncertainty.
result Demonstrates the approach on molecular datasets, linking energy and force uncertainties.
Develops Hamiltonian Score Matching and Generative Flows for machine learning.
problem Estimating score functions and designing generative models.
method Introduces Hamiltonian velocity predictors (HVPs) for score matching and generative flows.
result Hamiltonian Generative Flows (HGFs) rival leading generative modeling techniques.
BoostMD accelerates molecular dynamics simulations by 8x with ML force fields.
problem Long inference times of ML force fields limit practical use in molecular dynamics.
method BoostMD uses previous time-step features to predict energies and forces, reducing complexity and computational cost.
result BoostMD achieves an 8-fold speedup and accurately samples the Boltzmann distribution.
Jointly correct bias fields and reconstruct undersampled MRI images.
problem Recovering fully sampled MRI images from undersampled data while accounting for bias field differences.
method An unsupervised learning-based reconstruction algorithm combined with a N4-based bias field estimation method in a joint optimization scheme.
result The proposed method improves reconstruction quality, both visually and in terms of RMSE.
Study active nematic forces on curved surfaces, revealing new coupling mechanisms.
problem Understanding active nematic forces on curved surfaces.
method Developed a thermodynamically consistent surface model with nematic activity, analyzed topological defects.
result Active defects contribute both tangential and normal forces on curved surfaces.
Study physical work done by isotropic vector forces along isotropic curves.
problem Investigate physical work done by isotropic vector forces.
method Analyze forces represented by isotropic vectors acting along isotropic curves on a manifold with specific metric structures.
result Calculate the work done by isotropic vector forces along isotropic curves.
ITF improves DSR but inflates curvature, while marginal likelihood reduces it, affecting QoIs.
problem Curvature mismatch between teacher forcing and marginal likelihood in chaotic dynamical systems.
method Comparing objective-induced curvatures of ITF and marginal likelihood in a probabilistic switching augmentation of AL-RNNs.
result Curvature inflation by ITF and reduction by marginal likelihood affect dynamical quantities of interest.
AniDS improves molecular force field modeling by learning anisotropic noise.
problem Molecular force field modeling suffers from oversimplified assumptions about atomic motions.
method AniDS introduces anisotropic noise generation for better modeling of directional and structural variability.
result AniDS outperforms existing methods on benchmarks, achieving significant improvements in force prediction accuracy.
MACE uses higher-order messages to create fast, accurate force fields.
problem Creating fast and accurate force fields in computational chemistry and materials science.
method Introducing MACE, an equivariant MPNN model that uses four-body messages.
result MACE reduces the required number of message passing iterations to just two, achieving state-of-the-art accuracy.
Given a real vector space V of finite dimension, together with a particular homogeneous field of bivectors that we call a "field of projective forces", we define a law of dynamics such that the position of the particle is a "ray" i.e. a half-line drawn from the origin of V. The impulsion is a bivector whose support is …
We consider the traffic data reconstruction problem. Suppose we have the traffic data of an entire city that are incomplete because some road data are unobserved. The problem is to reconstruct the unobserved parts of the data. In this paper, we propose a new method to reconstruct incomplete traffic data collected from …
Flow of curves with curvature and forcing vector field exists.
problem Existence of a curve flow with curvature and forcing.
method Proved existence through Brakke motion law.
result Non-trivial flow of curves exists through singularities.
Nearly all field theories suffer from singularities when particles are introduced. This is true in both classical and quantum physics. Classical field singularities result in the notorious self-force problem, where it is unknown how the dynamics of a particle change when the particle interacts with its own (self) field…
New framework embeds physics in coarse-grained models without big data.
problem Lack of big data and computational demand in data-driven coarse-graining.
method Proposes a novel objective based on reverse Kullback-Leibler divergence that incorporates physics in the form of force fields.
result Generative coarse-grained model predicts atomistic configurations and reveals physicochemical CVs.
CAMEL embeds data into a manifold using curvature-augmented forces.
problem Data visualization and dimensionality reduction.
method Formulates DR as a physics model with curvature-augmented forces.
result CAMEL outperforms existing methods on benchmark datasets.
Generative Adversarial Networks (GANs) can achieve state-of-the-art sample quality in generative modelling tasks but suffer from the mode collapse problem. Variational Autoencoders (VAE) on the other hand explicitly maximize a reconstruction-based data log-likelihood forcing it to cover all modes, but suffer from poore…
Reconstructing signature features from randomized vector fields in differential equations.
problem Reconstructing signature features from controlled differential equations with random vector fields.
method Using controlled ordinary differential equations driven by continuous bounded variation curves, the study explores the extent to which signature features can be reconstructed from the non-linear flow of these equations.
result The number of signature features that can be reconstructed from the non-linear flow of controlled ordinary differential equations with random vector fields is exponential in the hidden dimension, under certain conditions.
Paper introduces a PDE-free method for decomposing forces in any dimension.
problem Analyzing non-conservative forces in arbitrary dimensions.
method Geometric decomposition using homotopy operator and Frobenius theorem.
result Decomposes forces into gradient and antiexact components, characterizing curl forces.
In this article we present a natural generalization of Newton's Second Law valid in field theory, i.e., when the parameterized curves are replaced by parameterized submanifolds of higher dimension. For it we introduce what we have called the geodesic k-vector field, analogous to the ordinary geodesic field and which …
We consider the dynamics of vector fields on three-manifolds which are constrained to lie within a plane field, such as occurs in nonholonomic dynamics. On compact manifolds, such vector fields force dynamics beyond that of a gradient flow, except in cases where the underlying manifold is topologically simple. Furtherm…
Neural net reconstructs dark matter density from halo velocities.
problem Reconstructing local dark matter density from halo velocities.
method Hybrid architecture combining U-Net and DeepSets.
result Hybrid network recovers density amplitudes and phases better than U-Net.
Weibull weight-scale parameter λ evolves during AdamW training, with alignment, injection, and decay forces driving its growth and relaxation.
problem Understanding the evolution of the Weibull weight-scale parameter λ during AdamW training. method Deriving a leading-order three-force decomposition of the squared weight norm from AdamW updates.
result The alignment force dominates the rise phase, contributing 88-94% of the absolute force budget across four random seeds.
The Lorentz force equations provide a partial description of the geodesic motion of a charged particle on a four-manifold. Under the hypothesis that Maxwell's equations express symmetry properties of the Ricci tensor, the full electromagnetic connection is determined. From this connection, the fourth equation of the ge…
The article recovers tensor fields from partial data using weighted divergent ray transforms.
problem Recovering tensor fields from partial data.
method Weighted divergent ray transforms, unique continuation property of fractional Laplacian, explicit reconstruction formulas.
result Recovery of symmetric m-tensor fields and unique continuation for vector fields and symmetric 2-tensor fields. MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
Bayesian approach improves rain field reconstruction using CMLs and DMs.
problem Challenges in accurately reconstructing ground-level rainfall from CML path-integrated measurements.
method Bayesian inverse problem with Diffusion Models as priors.
result Improved performance in rainfall estimation compared to existing methods.
DCAE learns compact latent representations for one-class novelty detection.
problem Learning compact latent representations for one-class novelty detection.
method DCAE learns compact and collapse-free latent representations through internal discriminative layers of GANs, reconstructing in-class data finely and exclusively.
result DCAE achieves state-of-the-art performance on novelty and adversarial example detection.
The dynamics defined by a force field which is positively homogeneous of degree −3 can always be reduced, by simply constraining it. The dimension of the phase space is reduced by two dimensions, while it may only be reduced by one dimension if the degree of homogeneity is different from −3. This remark is an elega…
Recent advances in analysis of subband amplitude envelopes of natural sounds have resulted in convincing synthesis, showing subband amplitudes to be a crucial component of perception. Probabilistic latent variable analysis is particularly revealing, but existing approaches don't incorporate prior knowledge about the ph…
A new faster neural network training method using backprojection.
problem Training feedforward neural networks more efficiently.
method Projection and reconstruction at each layer to force projected data and reconstructed labels to be similar.
result The proposed method is faster than backpropagation and gives insights into networks.
In the paper, some concepts of modern differential geometry are used as a basis to develop an invariant theory of mechanical systems, including systems with gyroscopic forces. An interpretation of systems with gyroscopic forces in the form of flows of a given geodesic curvature is proposed. For illustration, the proble…
Model based predictions of future trajectories of a dynamical system often suffer from inaccuracies, forcing model based control algorithms to re-plan often, thus being computationally expensive, suboptimal and not reliable. In this work, we propose a model agnostic method for estimating the uncertainty of a model?s pr…
Reduces field theories on principal bundles by a subgroup, deriving reduced equations.
problem Hamiltonian field theories on principal G-bundles with invariant densities.
method Lie-Poisson reduction using covariant bracket formulation.
result Derives reduced observables, brackets, and equations of motion for field theories.
Delay embedding---a method for reconstructing dynamical systems by delay coordinates---is widely used to forecast nonlinear time series as a model-free approach. When multivariate time series are observed, several existing frameworks can be applied to yield a single forecast combining multiple forecasts derived from va…